3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid

C12H20O4S — CID 69279413

IUPAC3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid
SMILESCC1(OC(=O)CCSCCC(=O)O)CCCC1
InChIInChI=1S/C12H20O4S/c1-12(6-2-3-7-12)16-11(15)5-9-17-8-4-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyYVZFRXMUNUZXKV-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.46
Rot. Bonds7

About 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid

3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 69279413) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid
PubChem CID69279413
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid
SMILESCC1(OC(=O)CCSCCC(=O)O)CCCC1
InChIInChI=1S/C12H20O4S/c1-12(6-2-3-7-12)16-11(15)5-9-17-8-4-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyYVZFRXMUNUZXKV-UHFFFAOYSA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
(1-methylcyclohexyl) 3-iodopropanoate
CID 134285867
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate
CID 147929814
2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate
CID 155650708
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
bis(1-methylcyclohexyl) oxalate
CID 154101354
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
3-methyl-4-(1-methylcyclopentyl)oxy-4-oxobutanoic acid
CID 155669879
[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methoxyacetate
CID 58100469
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 154107750

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid (CID 69279413) is 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid is CC1(OC(=O)CCSCCC(=O)O)CCCC1.
What is the InChIKey of 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is YVZFRXMUNUZXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12(6-2-3-7-12)16-11(15)5-9-17-8-4-10(13)14/h2-9H2,1H3,(H,13,14).
What are the key properties of 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid?
3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 260.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 69279413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).